1-{7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl}piperazine

• ChemBase ID: 122479
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c12[nH]c3c(c2ncnc1N1CCNCC1)cc(c(c3)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncnc1N1CCNCC1
• InChI: InChI=1S/C16H19N5O2/c1-22-12-7-10-11(8-13(12)23-2)20-15-14(10)18-9-19-16(15)21-5-3-17-4-6-21/h7-9,17,20H,3-6H2,1-2H3
• InChIKey: VOXLFMHXEISDQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl}piperazine
• IUPAC Traditional name: 1-{7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl}piperazine
• Synonyms: 7,8-dimethoxy-4-(piperazin-1-yl)-5H-pyrimido[5,4-b]indole

Database IDs

• PubChem SID: 162216832
• PubChem CID: 16394948

CALCULATED PROPERTIES

• Acid pKa: 12.3331375
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5794784
• LogD (pH = 7.4): -0.005874644
• Log P: 1.4044561
• Molar Refractivity: 88.1884 cm^3
• Polarizability: 35.603386 Å^3
• Polar Surface Area: 75.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true